5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid

C11H12N4O2 — CID 62054198

IUPAC5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCc1ccncc1
InChIInChI=1S/C11H12N4O2/c1-8-10(11(16)17)13-14-15(8)7-4-9-2-5-12-6-3-9/h2-3,5-6H,4,7H2,1H3,(H,16,17)
InChIKeyXEJJSFWQTBIMPE-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.92
Rot. Bonds4

About 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid

5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid (PubChem CID 62054198) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid
PubChem CID62054198
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1CCc1ccncc1
InChIInChI=1S/C11H12N4O2/c1-8-10(11(16)17)13-14-15(8)7-4-9-2-5-12-6-3-9/h2-3,5-6H,4,7H2,1H3,(H,16,17)
InChIKeyXEJJSFWQTBIMPE-UHFFFAOYSA-N
XLogP0.92
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid (CID 62054198) is 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1CCc1ccncc1.
What is the InChIKey of 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid?
The InChIKey is XEJJSFWQTBIMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8-10(11(16)17)13-14-15(8)7-4-9-2-5-12-6-3-9/h2-3,5-6H,4,7H2,1H3,(H,16,17).
What are the key properties of 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid?
5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid has a molecular weight of 232.24 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-pyridin-4-ylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62054198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).